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655 related items for PubMed ID: 18438995

  • 1. Charge-transfer excited states in a pi-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory.
    Lange AW, Rohrdanz MA, Herbert JM.
    J Phys Chem B; 2008 May 22; 112(20):6304-8. PubMed ID: 18438995
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  • 2. Both intra- and interstrand charge-transfer excited states in aqueous B-DNA are present at energies comparable to, or just above, the (1)pipi* excitonic bright states.
    Lange AW, Herbert JM.
    J Am Chem Soc; 2009 Mar 25; 131(11):3913-22. PubMed ID: 19292489
    [Abstract] [Full Text] [Related]

  • 3. A long-range-corrected density functional that performs well for both ground-state properties and time-dependent density functional theory excitation energies, including charge-transfer excited states.
    Rohrdanz MA, Martins KM, Herbert JM.
    J Chem Phys; 2009 Feb 07; 130(5):054112. PubMed ID: 19206963
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  • 4. Insights into the ultraviolet spectrum of liquid water from model calculations.
    Cabral do Couto P, Chipman DM.
    J Chem Phys; 2010 Jun 28; 132(24):244307. PubMed ID: 20590193
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  • 5. Absorption and fluorescence properties of oligothiophene biomarkers from long-range-corrected time-dependent density functional theory.
    Wong BM, Piacenza M, Della Sala F.
    Phys Chem Chem Phys; 2009 Jun 14; 11(22):4498-508. PubMed ID: 19475168
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  • 6. Optical excitations of defects in realistic nanoscale silica clusters: comparing the performance of density functional theory using hybrid functionals with correlated wavefunction methods.
    Zwijnenburg MA, Sousa C, Sokol AA, Bromley ST.
    J Chem Phys; 2008 Jul 07; 129(1):014706. PubMed ID: 18624495
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  • 7. The excited electronic states of adenine-guanine stacked dimers in aqueous solution: a PCM/TD-DFT study.
    Santoro F, Barone V, Lami A, Improta R.
    Phys Chem Chem Phys; 2010 May 21; 12(19):4934-48. PubMed ID: 20442950
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  • 10. Coumarin dyes for dye-sensitized solar cells: A long-range-corrected density functional study.
    Wong BM, Cordaro JG.
    J Chem Phys; 2008 Dec 07; 129(21):214703. PubMed ID: 19063571
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  • 11. Influence of molecular geometry, exchange-correlation functional, and solvent effects in the modeling of vertical excitation energies in phthalocyanines using time-dependent density functional theory (TDDFT) and polarized continuum model TDDFT methods: can modern computational chemistry methods explain experimental controversies?
    Nemykin VN, Hadt RG, Belosludov RV, Mizuseki H, Kawazoe Y.
    J Phys Chem A; 2007 Dec 20; 111(50):12901-13. PubMed ID: 18004829
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  • 13. An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP).
    Song JW, Watson MA, Hirao K.
    J Chem Phys; 2009 Oct 14; 131(14):144108. PubMed ID: 19831434
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  • 15. Why are time-dependent density functional theory excitations in solids equal to band structure energy gaps for semilocal functionals, and how does nonlocal Hartree-Fock-type exchange introduce excitonic effects?
    Izmaylov AF, Scuseria GE.
    J Chem Phys; 2008 Jul 21; 129(3):034101. PubMed ID: 18647010
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  • 16. Vibronic model for the quantum dynamical study of the competition between bright and charge-transfer excited states in single-strand polynucleotides: the adenine dimer case.
    Improta R, Santoro F, Barone V, Lami A.
    J Phys Chem A; 2009 Dec 31; 113(52):15346-54. PubMed ID: 19821596
    [Abstract] [Full Text] [Related]

  • 17. Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.
    Chiba M, Tsuneda T, Hirao K.
    J Chem Phys; 2006 Apr 14; 124(14):144106. PubMed ID: 16626179
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  • 20. Performance of the M11 and M11-L density functionals for calculations of electronic excitation energies by adiabatic time-dependent density functional theory.
    Peverati R, Truhlar DG.
    Phys Chem Chem Phys; 2012 Aug 28; 14(32):11363-70. PubMed ID: 22801459
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